- InChI
- InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
- InChI Key
- VSYFZULSKMFUJJ-UHFFFAOYSA-N
- Formula
- C7H8O2
- SMILES
- Cc1cc(=O)cc(C)o1
- Molecular Weight1
- 124.14
- CAS
- 1004-36-0
- Other Names
-
- 2,6-Dimethyl-4H-pyran-4-one
- 2,6-Dimethyl-g-pyrone
- 2,6-Dimethyl-pyran-4-one
- 2,6-Dimethyl-«gamma»-pyrone
- 2,6-dimethyl-.gamma.-pyrone
- 2,6-dimethyl-4-pyranone
- 2,6-dimethyl-4-pyrone
- «gamma»-2,6-Dimethylpyrone
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 941.50 | kJ/mol | NIST |
| BasG | 907.30 | kJ/mol | NIST |
| IE | 9.03 | eV | NIST |
| log10WS | -5.58 | Crippen Calculated Property | |
| logPoct/wat | 1.257 | Crippen Calculated Property | |
| McVol | 97.470 | ml/mol | McGowan Calculated Property |
| Tboil | 522.20 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 86.80 | kJ/mol | 298.15 | When th... |
Similar Compounds
Find more compounds similar to 4H-Pyran-4-one, 2,6-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- When theory and experiment hold hands: The thermochemistry of gamma-pyrone derivatives
- McGowan Method
- NIST Webbook
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